4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C19H17F3N4O4 — CID 122161720

IUPAC4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)c1=O
InChIInChI=1S/C19H17F3N4O4/c1-24-17(19(20,21)22)23-26(18(24)29)11-6-8-25(9-7-11)16(28)15-10-13(27)12-4-2-3-5-14(12)30-15/h2-5,10-11H,6-9H2,1H3
InChIKeyJLJCOLDIGXUBEW-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.18
Rot. Bonds2

About 4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122161720) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is 4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122161720
Molecular FormulaC19H17F3N4O4
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)c1=O
InChIInChI=1S/C19H17F3N4O4/c1-24-17(19(20,21)22)23-26(18(24)29)11-6-8-25(9-7-11)16(28)15-10-13(27)12-4-2-3-5-14(12)30-15/h2-5,10-11H,6-9H2,1H3
InChIKeyJLJCOLDIGXUBEW-UHFFFAOYSA-N
XLogP2.18
TPSA90.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

N-methyl-N-(1-methylpiperidin-4-yl)-4-oxochromene-2-carboxamide
CID 2425838
2-(2-Methylpiperidine-1-carbonyl)chromen-4-one
CID 4221882
2-(2,6-Dimethylpiperidine-1-carbonyl)chromen-4-one
CID 4440232
N-(tert-butyl)-N-(4-oxo-4H-chromene-2-carbonyl)piperidine-1-carboxamide
CID 18587465
4-{2-[4-(2-Acetyl-5-fluoro-phenoxy)-piperidin-1-yl]-2-oxo-ethoxy}-2-methyl-2H-pyridazin-3-one
CID 66957968
1-[2-(2-Acetylphenoxy)ethyl]-7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-one
CID 42937086
N-(2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-4-oxo-4H-chromene-2-carboxamide
CID 90541527
2-(2-(trifluoromethyl)piperidine-1-carbonyl)-4H-chromen-4-one
CID 92092332
N-(2-(3-(4-fluorophenyl)-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-4-oxo-4H-chromene-2-carboxamide
CID 121078514
N-(2-(4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-4-oxo-4H-chromene-2-carboxamide
CID 121078601
N-(2-(4-methyl-5-oxo-3-(3-(trifluoromethyl)phenyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-4-oxo-4H-chromene-2-carboxamide
CID 121078861
N-(2-(4-cyclopropyl-5-oxo-3-(3-(trifluoromethyl)phenyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-4-oxo-4H-chromene-2-carboxamide
CID 121078948

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122161720) is 4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)c1=O.
What is the InChIKey of 4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is JLJCOLDIGXUBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4/c1-24-17(19(20,21)22)23-26(18(24)29)11-6-8-25(9-7-11)16(28)15-10-13(27)12-4-2-3-5-14(12)30-15/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 422.36 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(4-oxochromene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122161720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).